2,4-bis(4-bromophenyl)-6-(4-dodecylphenyl)-1,3,5-triazine;1,4-dibromo-2,5-dimethylbenzene;2-[4-[4-[2,5-diethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]butyl]-2,5-diethylphenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

C77H101B2Br4N3O4 — CID 158167939

About 2,4-bis(4-bromophenyl)-6-(4-dodecylphenyl)-1,3,5-triazine;1,4-dibromo-2,5-dimethylbenzene;2-[4-[4-[2,5-diethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]butyl]-2,5-diethylphenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

2,4-bis(4-bromophenyl)-6-(4-dodecylphenyl)-1,3,5-triazine;1,4-dibromo-2,5-dimethylbenzene;2-[4-[4-[2,5-diethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]butyl]-2,5-diethylphenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (PubChem CID 158167939) has the molecular formula C77H101B2Br4N3O4 and a molecular weight of 1473.91 g/mol. Its IUPAC name is 2,4-bis(4-bromophenyl)-6-(4-dodecylphenyl)-1,3,5-triazine;1,4-dibromo-2,5-dimethylbenzene;2-[4-[4-[2,5-diethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]butyl]-2,5-diethylphenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

Molecular Properties

• Compound Name: 2,4-bis(4-bromophenyl)-6-(4-dodecylphenyl)-1,3,5-triazine;1,4-dibromo-2,5-dimethylbenzene;2-[4-[4-[2,5-diethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]butyl]-2,5-diethylphenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
• PubChem CID: 158167939
• Molecular Formula: C77H101B2Br4N3O4
• Molecular Weight: 1473.91 g/mol
• Exact Mass: 1469.47
• IUPAC Name: 2,4-bis(4-bromophenyl)-6-(4-dodecylphenyl)-1,3,5-triazine;1,4-dibromo-2,5-dimethylbenzene;2-[4-[4-[2,5-diethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]butyl]-2,5-diethylphenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
• SMILES: CCCCCCCCCCCCc1ccc(-c2nc(-c3ccc(Br)cc3)nc(-c3ccc(Br)cc3)n2)cc1.CCc1cc(B2OC(C)(C)C(C)(C)O2)c(CC)cc1CCCCc1cc(CC)c(B2OC(C)(C)C(C)(C)O2)cc1CC.Cc1cc(Br)c(C)cc1Br
• InChI: InChI=1S/C36H56B2O4.C33H37Br2N3.C8H8Br2/c1-13-25-23-31(37-39-33(5,6)34(7,8)40-37)27(15-3)21-29(25)19-17-18-20-30-22-28(16-4)32(24-26(30)14-2)38-41-35(9,10)36(11,12)42-38;1-2-3-4-5-6-7-8-9-10-11-12-25-13-15-26(16-14-25)31-36-32(27-17-21-29(34)22-18-27)38-33(37-31)28-19-23-30(35)24-20-28;1-5-3-8(10)6(2)4-7(5)9/h21-24H,13-20H2,1-12H3;13-24H,2-12H2,1H3;3-4H,1-2H3
• InChIKey: FXBQHWIEXSCDMB-UHFFFAOYSA-N
• XLogP: 21.79
• TPSA: 75.59 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 25
• Heavy Atoms: 90
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1473.91
LogP ≤ 5	21.79
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2,4-bis(4-bromophenyl)-6-(4-dodecylphenyl)-1,3,5-triazine;1,4-dibromo-2,5-dimethylbenzene;2-[4-[4-[2,5-diethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]butyl]-2,5-diethylphenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?

The IUPAC name of 2,4-bis(4-bromophenyl)-6-(4-dodecylphenyl)-1,3,5-triazine;1,4-dibromo-2,5-dimethylbenzene;2-[4-[4-[2,5-diethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]butyl]-2,5-diethylphenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (CID 158167939) is 2,4-bis(4-bromophenyl)-6-(4-dodecylphenyl)-1,3,5-triazine;1,4-dibromo-2,5-dimethylbenzene;2-[4-[4-[2,5-diethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]butyl]-2,5-diethylphenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

What is the SMILES notation for 2,4-bis(4-bromophenyl)-6-(4-dodecylphenyl)-1,3,5-triazine;1,4-dibromo-2,5-dimethylbenzene;2-[4-[4-[2,5-diethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]butyl]-2,5-diethylphenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?

The canonical SMILES for 2,4-bis(4-bromophenyl)-6-(4-dodecylphenyl)-1,3,5-triazine;1,4-dibromo-2,5-dimethylbenzene;2-[4-[4-[2,5-diethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]butyl]-2,5-diethylphenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is CCCCCCCCCCCCc1ccc(-c2nc(-c3ccc(Br)cc3)nc(-c3ccc(Br)cc3)n2)cc1.CCc1cc(B2OC(C)(C)C(C)(C)O2)c(CC)cc1CCCCc1cc(CC)c(B2OC(C)(C)C(C)(C)O2)cc1CC.Cc1cc(Br)c(C)cc1Br.

What is the InChIKey of 2,4-bis(4-bromophenyl)-6-(4-dodecylphenyl)-1,3,5-triazine;1,4-dibromo-2,5-dimethylbenzene;2-[4-[4-[2,5-diethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]butyl]-2,5-diethylphenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?

The InChIKey is FXBQHWIEXSCDMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H56B2O4.C33H37Br2N3.C8H8Br2/c1-13-25-23-31(37-39-33(5,6)34(7,8)40-37)27(15-3)21-29(25)19-17-18-20-30-22-28(16-4)32(24-26(30)14-2)38-41-35(9,10)36(11,12)42-38;1-2-3-4-5-6-7-8-9-10-11-12-25-13-15-26(16-14-25)31-36-32(27-17-21-29(34)22-18-27)38-33(37-31)28-19-23-30(35)24-20-28;1-5-3-8(10)6(2)4-7(5)9/h21-24H,13-20H2,1-12H3;13-24H,2-12H2,1H3;3-4H,1-2H3.

What are the key properties of 2,4-bis(4-bromophenyl)-6-(4-dodecylphenyl)-1,3,5-triazine;1,4-dibromo-2,5-dimethylbenzene;2-[4-[4-[2,5-diethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]butyl]-2,5-diethylphenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?

2,4-bis(4-bromophenyl)-6-(4-dodecylphenyl)-1,3,5-triazine;1,4-dibromo-2,5-dimethylbenzene;2-[4-[4-[2,5-diethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]butyl]-2,5-diethylphenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane has a molecular weight of 1473.91 g/mol, XLogP of 21.79, 25 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2,4-bis(4-bromophenyl)-6-(4-dodecylphenyl)-1,3,5-triazine;1,4-dibromo-2,5-dimethylbenzene;2-[4-[4-[2,5-diethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]butyl]-2,5-diethylphenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is sourced from PubChem (CID 158167939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).